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Is conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics
An intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a r...
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| Publicado no: | Beilstein J Org Chem |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Beilstein-Institut
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4902069/ https://ncbi.nlm.nih.gov/pubmed/27340468 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjoc.12.76 |
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